WebMO Job Summary

Quantity	Value
Route	#N B3LYP/6-311+G(2d,p) OPT(maxstep=10,maxcycles=50,VeryTight) FREQ(Anharmonic,vibrot) int=ultrafine
Method	B3LYP
Stoichiometry	C2H6OS
Symmetry	C1
Basis	6-311+G(2d,p)
RB3LYP Energy	-553.320307717 Hartree
ZPE	0.079179 Hartree
Conditions	298.150K, 1.00000 atm
Internal Energy	-553.235636 Hartree
Enthalpy	-553.234691 Hartree
Free Energy	-553.269545 Hartree
Cv	19.223 cal/mol-K
Entropy	73.354 cal/mol-K
Dipole Moment	0.8115 Debye
Server	batch (102035)
CPU time	15111.1 sec

Step	Energy (au)
0	-553.320402347
1	-553.320402369
2	-553.320402379
3	-553.320402382
4	-553.320402383
5	-553.320402383
6	-553.320402384
7	-553.320402384
8	-553.320402384
9	-553.320402384
10	-553.320402384
Animation speed
Loop	None Loop Cycle

Constant	Frequency (GHz)	Frequency (cm-1)
a	8.46313	0.28229963010
b	4.52271	0.15086136690
c	3.22539	0.10758742970

Atom	Symbol	Charge
1	C	-0.557840
2	C	0.279538
3	O	-0.388153
4	H	0.263197
5	S	-0.214088
6	H	0.103066
7	H	0.112187
8	H	0.136623
9	H	0.128159
10	H	0.137312

				Show all
Mode	Symmetry	Frequency (cm-1)	IR Intensity	Actions
1	A	221.6846	11.5623
2	A	279.3501	34.5055
3	A	294.4429	11.0174
4	A	311.7543	43.2241
5	A	414.0416	69.9284
6	A	457.5713	7.3334
7	A	630.7101	23.4403
8	A	840.1164	4.6651
9	A	901.9802	44.9654
10	A	1025.1501	48.8787
11	A	1091.3458	68.2009
12	A	1134.3008	62.7572
13	A	1234.6628	31.3441
14	A	1315.0520	25.1191
15	A	1408.8293	7.5183
16	A	1422.2984	46.1724
17	A	1490.6938	9.0301
18	A	1491.8690	3.9324
19	A	2670.7339	1.0964
20	A	3029.1520	11.2311
21	A	3085.4947	1.8756
22	A	3106.6192	22.0560
23	A	3109.4527	11.9911
24	A	3788.0503	29.2138
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm-1)

Mode	Frequency (cm-1)	IR Intensity	Raman Intensity
1	3605.647	21.84872716
2	2988.316	15.17130907
3	2971.030	19.13518448
4	2952.903	7.67515075
5	2849.554	4.88522234
6	2558.626	1.75723289
7	1452.028	3.75849307
8	1443.586	6.14389540
9	1384.114	27.48166371
10	1379.960	4.65462127
11	1287.251	6.90994735
12	1195.308	28.01497097
13	1100.486	52.15743847
14	1069.554	53.20170861
15	996.224	35.92778683
16	883.239	34.06952225
17	829.883	7.49777649
18	618.915	16.96393645
19	457.814	7.65373677
20	388.627	42.96618767
21	303.381	0.75694903
22	266.184	9.34569421
23	347.147	147.42574444
24	187.414	0.03007800
25	7040.758	3.26660568
26	5894.057	0.17144789
27	5920.306	0.08233575
28	5825.495	0.66769175
29	5770.653	0.02021229
30	5011.099	0.34359969
31	2923.573	7.65865318
32	2910.493	0.96539501
33	2755.381	0.28177137
34	2743.160	0.04111696
35	2552.213	0.35218219
36	2396.076	0.23146624
37	2195.612	0.39535977
38	2131.789	0.12804277
39	1992.888	0.20535142
40	1763.997	0.45188841
41	1659.136	0.24864913
42	1230.049	1.06709855
43	916.896	0.17659953
44	764.891	0.43847236
45	613.827	2.77096158
46	586.826	0.20866481
47	563.715	0.53276226
48	446.537	0.43916439
49	6897.503	0.00118125
50	6894.670	0.03334867
51	6216.072	0.07081021
52	6873.545	0.03658340
53	6194.947	0.28012393
54	6192.114	0.99624570
55	6817.202	0.00040395
56	6138.605	0.04822367
57	6135.771	0.01536861
58	6114.647	0.10917915
59	6458.784	0.00015824
60	5780.187	0.00159197
61	5777.353	0.00784360
62	5756.229	0.00416951
63	5699.886	0.00019349
64	5279.919	0.00528534
65	4601.322	0.20906231
66	4598.488	0.07087699
67	4577.364	0.16461696
68	4521.021	0.08940642
69	4162.603	0.00097046
70	5278.744	0.05033408
71	4600.146	0.13895143
72	4597.313	0.03064766
73	4576.188	0.13739662
74	4519.846	0.12965127
75	4161.428	0.00056716
76	2982.563	0.24717430
77	5210.349	0.79786592
78	4531.751	0.00353288
79	4528.918	0.01045910
80	4507.793	0.00375365
81	4451.450	0.00559861
82	4093.032	0.02545186
83	2914.167	0.07542458
84	2912.992	0.18099370
85	5196.880	0.16301806
86	4518.282	0.34343059
87	4515.448	0.03742520
88	4494.324	0.29028040
89	4437.981	0.23693146
90	4079.563	0.00461991
91	2900.698	0.23126648
92	2899.523	0.20278434
93	2831.128	0.18166275
94	5103.102	0.23750610
95	4424.505	0.01345345
96	4421.671	0.45926820
97	4400.547	0.02067794
98	4344.204	0.27965828
99	3985.786	0.02010366
100	2806.921	0.02371373
101	2805.746	0.06774649
102	2737.350	0.22639107
103	2723.881	0.07494720
104	5022.713	0.14693434
105	4344.115	0.08172094
106	4341.282	0.02483656
107	4320.157	0.00417192
108	4263.815	0.08379191
109	3905.397	0.02071793
110	2726.532	0.03357260
111	2725.357	0.02435984
112	2656.961	0.29350866
113	2643.492	0.07669944
114	2549.715	0.31152644
115	4922.351	0.02147481
116	4243.753	0.09512011
117	4240.920	0.05096172
118	4219.795	0.09858262
119	4163.453	0.12668331
120	3805.035	0.18294170
121	2626.170	0.01978840
122	2624.995	0.01484979
123	2556.599	0.05502875
124	2543.130	0.15756795
125	2449.353	0.04574765
126	2368.964	0.03853223
127	4879.396	0.02427963
128	4200.798	0.10267335
129	4197.965	0.04463101
130	4176.841	0.05241235
131	4120.498	0.17527324
132	3762.080	0.01726646
133	2583.215	0.07112487
134	2582.040	0.01459933
135	2513.644	0.17541770
136	2500.175	0.06780918
137	2406.398	0.16613164
138	2326.009	0.16994058
139	2225.647	0.22212032
140	4813.200	0.01132181
141	4134.603	0.01791007
142	4131.769	0.04607441
143	4110.645	0.02294774
144	4054.302	0.07168380
145	3695.884	0.02273437
146	2517.019	0.02026396
147	2515.844	0.04589795
148	2447.448	0.15984576
149	2433.979	0.06867650
150	2340.202	0.04911082
151	2259.813	0.13431305
152	2159.451	0.41195484
153	2116.496	0.08822176
154	4690.031	0.01373501
155	4011.433	0.00771856
156	4008.599	0.01088047
157	3987.475	0.03803267
158	3931.132	0.02184438
159	3572.714	0.07982049
160	2393.849	0.02609236
161	2392.674	0.02448086
162	2324.279	0.19981640
163	2310.810	0.16680510
164	2217.032	0.01217066
165	2136.643	0.04702577
166	2036.281	0.87447227
167	1993.326	0.18913801
168	1927.130	0.78738105
169	4628.167	0.00060796
170	3949.569	0.05213308
171	3946.736	0.00811969
172	3925.611	0.01886408
173	3869.268	0.00705611
174	3510.850	0.14351733
175	2331.985	0.01663024
176	2330.810	0.01023053
177	2262.415	0.11182216
178	2248.946	0.13398604
179	2155.168	0.01596014
180	2074.779	0.03765625
181	1974.417	0.15366233
182	1931.462	0.07823020
183	1865.266	0.06853196
184	1742.097	0.03761477
185	4418.760	0.04959696
186	3740.163	0.03093700
187	3737.329	0.04429732
188	3716.205	0.05389353
189	3659.862	0.02988815
190	3301.444	0.02398574
191	2122.579	0.01003796
192	2121.404	0.00947632
193	2053.008	0.03045506
194	2039.539	0.07482095
195	1945.762	0.00921301
196	1865.373	0.05360739
197	1765.011	0.23436274
198	1722.056	0.04122863
199	1655.860	0.08423166
200	1532.690	0.47452393
201	1470.826	0.16273095
202	4245.622	0.02451255
203	3567.024	0.10436586
204	3564.191	0.03265376
205	3543.066	0.10525624
206	3486.723	0.00796481
207	3128.305	0.00914598
208	1949.440	0.00709622
209	1948.265	0.02851948
210	1879.870	0.02399122
211	1866.401	0.10649079
212	1772.623	0.14960310
213	1692.234	0.13423648
214	1591.872	0.07949225
215	1548.917	0.12295958
216	1482.721	1.73823646
217	1359.552	0.56037936
218	1297.688	0.14928028
219	1088.281	19.16056935
220	4202.092	0.36314119
221	3523.494	0.06736816
222	3520.661	0.01465277
223	3499.536	0.00164208
224	3443.194	0.01822608
225	3084.775	0.06369422
226	1905.911	0.00844203
227	1904.735	0.01105378
228	1836.340	0.04614493
229	1822.871	0.02070852
230	1729.094	0.16466318
231	1648.704	0.08763978
232	1548.342	0.28959315
233	1505.387	1.03640341
234	1439.192	3.64291716
235	1316.022	0.64519501
236	1254.158	0.29096025
237	1044.752	6.45028268
238	871.613	0.07982505
239	4099.805	0.45531295
240	3421.207	0.06983164
241	3418.373	0.02080861
242	3397.249	0.00645657
243	3340.906	0.01068263
244	2982.488	0.04382563
245	1803.623	0.01933298
246	1802.448	0.01481974
247	1734.053	0.06671746
248	1720.584	0.01972799
249	1626.806	0.01811719
250	1546.417	0.20131289
251	1446.055	0.48420051
252	1403.100	4.98484507
253	1336.904	0.27332349
254	1213.734	0.61384451
255	1151.871	3.30698812
256	942.464	1.35390925
257	769.326	0.24031559
258	725.796	1.06737297
259	4082.493	0.38181713
260	3403.896	0.09300575
261	3401.062	0.01656167
262	3379.938	0.02261594
263	3323.595	0.00835369
264	2965.177	0.04017197
265	1786.312	0.00501876
266	1785.137	0.01620935
267	1716.741	0.02404429
268	1703.272	0.01560187
269	1609.495	0.20532650
270	1529.106	0.07800772
271	1428.744	7.14390441
272	1385.789	0.85029275
273	1319.593	8.45816875
274	1196.423	0.25902490
275	1134.559	1.40234600
276	925.153	0.02032239
277	752.014	0.07855138
278	708.484	0.47850122
279	606.197	0.49749006
280	4067.400	0.27952425
281	3388.803	0.02796905
282	3385.969	0.09992516
283	3364.845	0.01383073
284	3308.502	0.00463551
285	2950.084	0.00651899
286	1771.219	0.02602975
287	1770.044	0.02104586
288	1701.648	0.04741866
289	1688.179	0.00115963
290	1594.402	0.04398313
291	1514.013	0.02124454
292	1413.651	1.12543159
293	1370.696	0.17849090
294	1304.500	1.02303670
295	1181.330	0.28268386
296	1119.466	0.05245748
297	910.060	15.01934487
298	736.921	0.05266696
299	693.392	1.47062260
300	591.104	0.59805129
301	573.793	0.25165216
302	4009.735	0.11132268
303	3331.137	0.22670300
304	3328.304	0.04585795
305	3307.179	0.17400382
306	3250.837	0.03957742
307	2892.418	0.00659331
308	1713.554	0.19029061
309	1712.378	0.18396788
310	1643.983	0.01389779
311	1630.514	0.00138142
312	1536.737	0.02587101
313	1456.347	0.12318633
314	1355.985	0.33172849
315	1313.030	15.26108156
316	1246.835	0.32615587
317	1123.665	1.60215241
318	1061.801	0.30082761
319	852.395	0.55497059
320	679.256	0.01518881
321	635.726	2.44852943
322	533.439	0.33057410
323	516.127	0.24339487
324	501.035	0.66752933
IR Spectrum
Raman Spectrum
Peak Width (cm-1)

SUCCESS IS COUNTED SWEETEST BY THOSE WHO NE'ER SUCCEED. TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON